4-fluoro-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

C20H21FN6O2S — CID 18562990

IUPAC4-fluoro-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESO=C(NCCc1nnc2ccc(SCC(=O)N3CCCC3)nn12)c1ccc(F)cc1
InChIInChI=1S/C20H21FN6O2S/c21-15-5-3-14(4-6-15)20(29)22-10-9-17-24-23-16-7-8-18(25-27(16)17)30-13-19(28)26-11-1-2-12-26/h3-8H,1-2,9-13H2,(H,22,29)
InChIKeyOFIDPADVAXWWSO-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.95
Rot. Bonds7

About 4-fluoro-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

4-fluoro-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 18562990) has the molecular formula C20H21FN6O2S and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-fluoro-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
PubChem CID18562990
Molecular FormulaC20H21FN6O2S
Molecular Weight428.49 g/mol
Exact Mass428.14
IUPAC Name4-fluoro-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESO=C(NCCc1nnc2ccc(SCC(=O)N3CCCC3)nn12)c1ccc(F)cc1
InChIInChI=1S/C20H21FN6O2S/c21-15-5-3-14(4-6-15)20(29)22-10-9-17-24-23-16-7-8-18(25-27(16)17)30-13-19(28)26-11-1-2-12-26/h3-8H,1-2,9-13H2,(H,22,29)
InChIKeyOFIDPADVAXWWSO-UHFFFAOYSA-N
XLogP1.95
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 18562990) is 4-fluoro-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is O=C(NCCc1nnc2ccc(SCC(=O)N3CCCC3)nn12)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The InChIKey is OFIDPADVAXWWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2S/c21-15-5-3-14(4-6-15)20(29)22-10-9-17-24-23-16-7-8-18(25-27(16)17)30-13-19(28)26-11-1-2-12-26/h3-8H,1-2,9-13H2,(H,22,29).
What are the key properties of 4-fluoro-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
4-fluoro-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 428.49 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 18562990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).